1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine

C15H22BrN3O — CID 86777646

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O/c1-17-15(18-9-13-7-8-20-11-13)19(2)10-12-3-5-14(16)6-4-12/h3-6,13H,7-11H2,1-2H3,(H,17,18)
InChIKeyXKRHIZBLGBFTKO-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.49
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 86777646) has the molecular formula C15H22BrN3O and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
PubChem CID86777646
Molecular FormulaC15H22BrN3O
Molecular Weight340.26 g/mol
Exact Mass339.09
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O/c1-17-15(18-9-13-7-8-20-11-13)19(2)10-12-3-5-14(16)6-4-12/h3-6,13H,7-11H2,1-2H3,(H,17,18)
InChIKeyXKRHIZBLGBFTKO-UHFFFAOYSA-N
XLogP2.49
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 86777647
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 111306025
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111292785
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111293369
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111293041
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111296030
3-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381441
1-[(4-bromophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine
CID 109392092
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111293025
methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate
CID 94124279
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111292953

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine (CID 86777646) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCC1CCOC1)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is XKRHIZBLGBFTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-17-15(18-9-13-7-8-20-11-13)19(2)10-12-3-5-14(16)6-4-12/h3-6,13H,7-11H2,1-2H3,(H,17,18).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 340.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 86777646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).